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Perturbative spin-orbit couplings for the simulation of extended framework ma...
A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies to take into... -
Gold nanoclusters inside the metal-organic framework HKUST-1
Gas phase infiltration of the carbonylchloridogold(I), Au(CO)Cl precursor into the pores of HKUST-1 ([Cu3(BTC)2(H2O)2], Cu-BTC) SURMOFs (surface-mounted metal-organic... -
Unraveling the synergy between metal-organic frameworks and co-catalysts in p...
We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH2 and two co-catalysts, namely NiO and Ni2P, by calculating...
